methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate

C20H16N2O4S2 — CID 58896878

IUPACmethyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C20H16N2O4S2/c1-13-3-5-14(6-4-13)28(24,25)22-12-10-16-15(9-11-21-19(16)22)17-7-8-18(27-17)20(23)26-2/h3-12H,1-2H3
InChIKeyPYVQIAWQJXCZKK-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.10
Rot. Bonds4

About methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate

methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate (PubChem CID 58896878) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate
PubChem CID58896878
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Namemethyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C20H16N2O4S2/c1-13-3-5-14(6-4-13)28(24,25)22-12-10-16-15(9-11-21-19(16)22)17-7-8-18(27-17)20(23)26-2/h3-12H,1-2H3
InChIKeyPYVQIAWQJXCZKK-UHFFFAOYSA-N
XLogP4.10
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate (CID 58896878) is methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)s1.
What is the InChIKey of methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate?
The InChIKey is PYVQIAWQJXCZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-13-3-5-14(6-4-13)28(24,25)22-12-10-16-15(9-11-21-19(16)22)17-7-8-18(27-17)20(23)26-2/h3-12H,1-2H3.
What are the key properties of methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate?
methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 58896878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).